Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234696
Preview
| Coordinates | 2234696.cif |
|---|---|
| Structure factors | 2234696.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(1-Adamantyl)-4-amino-1-(2-benzoyl-1-phenylethyl)-1<i>H</i>-1,2,4-triazol- 5(4<i>H</i>)-thione |
|---|---|
| Formula | C27 H30 N4 O S |
| Calculated formula | C27 H30 N4 O S |
| SMILES | O=C(c1ccccc1)CC(N1N=C(N(C1=S)N)C12CC3CC(C2)CC(C1)C3)c1ccccc1 |
| Title of publication | 3-(1-Adamantyl)-4-amino-1-(2-benzoyl-1-phenylethyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-thione |
| Authors of publication | Lahsasni, Siham; El-Emam, Ali A.; El-Brollosy, Nasser R.; Quah, Ching Kheng; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1439 - o1440 |
| a | 11.9409 ± 0.0003 Å |
| b | 9.5478 ± 0.0003 Å |
| c | 22.0034 ± 0.0006 Å |
| α | 90° |
| β | 103.61 ± 0.002° |
| γ | 90° |
| Cell volume | 2438.15 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0755 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181268 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/46. |
2234696.cif 2234696.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234696.cif 2234696.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234696.cif 2234696.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234696.cif 2234696.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234696.cif 2234696.hkl |
| 60193 | 2012-06-14 | cif/ Adding structures of 2234696 via cif-deposit CGI script. |
2234696.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.